Chemoinformaics analysis of beta-Fernenone
Molecular Weight | 424.713 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 26 |
Exact Molecular Weight | 424.371 | nRing | 5 |
Solubility: LogS | -6.03 | nHRing | 0 |
Solubility: LogP | 7.152 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 82.9081 |
nHD | 0 | BPOL | 49.0219 |
QED | 0.386 |
Synth | 4.609 |
Natural Product Likeliness | 3.249 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.505 |
Pgp-sub | 0 |
HIA | 0.045 |
CACO-2 | -5.167 |
MDCK | 0.0000107 |
BBB | 0.014 |
PPB | 0.92825 |
VDSS | 1.385 |
FU | 0.0151488 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.74 |
CYP2c19-inh | 0.14 |
CYP2c19-sub | 0.972 |
CYP2c9-inh | 0.186 |
CYP2c9-sub | 0.299 |
CYP2d6-inh | 0.105 |
CYP2d6-sub | 0.071 |
CYP3a4-inh | 0.746 |
CYP3a4-sub | 0.935 |
CL | 11.513 |
T12 | 0.069 |
hERG | 0.01 |
Ames | 0.004 |
ROA | 0.12 |
SkinSen | 0.051 |
Carcinogencity | 0.031 |
EI | 0.635 |
Respiratory | 0.975 |
NR-Aromatase | 0.724 |
Antiviral | No |
Prediction | 0.574876 |